Molecular modelling of encapsulation and reactivity within metal-organic cages (MOCs)

Supramolecular chemistry focuses on forming molecular interactions beyond traditional covalent bonds. This discipline provides tools for controlling molecular interactions, having significant impact in various scientific fields, including drug delivery, sensing and catalysis. Supramolecular catalysis is a key area where molecular recognition and encapsulation in host-guest systems can enhance chemical reactions, trying to emulate enzyme efficiency and selectivity. Metal-organic cages (MOCs) are particularly interesting and moldable structures with the ability to encapsulate small molecules and catalyze reactions. This chapter aims to provide a theoretical perspective of encapsulation and reactivity within MOCs by selecting processes that have been studied computationally. The first section focuses on studies detailing the molecular mechanisms of the binding process, whereas the second section presents computational examples of reactions that are accelerated by MOCs. In the final section, general conclusions and discussion on potential future directions in this field are presented.